Structure Database (LMSD)

Common Name
(3S,5R,6'S)-3-ethanoyloxy-5,6'-dihydroxy-5,67,8-tetradehydro-11',19'-olide-20-nor-beta,epsilon-caroten-3'-one
Systematic Name
(3S,5R,6'S)-3-ethanoyloxy-5,6'-dihydroxy-5,67,8-tetradehydro-11',19'-olide-20-nor-β,ε-caroten-3'-one
Synonyms
LM ID
LMPR01070961
Formula
C39H48O7
Exact Mass
Calculate m/z
628.340005
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

Biological Context

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Magallana gigas (#29159)
Bivalvia (#6544)
Structures of five new carotenoids from the oyster Crassostrea gigas.,
J Nat Prod, 2001
Pubmed ID: 11374947

String Representations

InChiKey (Click to copy)
SXOGJBMNSIHZFB-PAWAGGJUSA-N
InChi (Click to copy)
InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t17-,33-,38+,39+/m0/s1
SMILES (Click to copy)
C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(/C=C/[C@]2(C(=CC(=O)CC2(C)C)C)O)C(=O)O1)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C

Other Databases

PubChem CID
11104139
Carotenoid ID
CA01078

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 673.39
Topological Polar Surface Area 112.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 8.03
Molar Refractivity 181.63

Admin

Created at
17th Nov 2021
Updated at
6th Jan 2022